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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.682921
Energy at 298.15K	-169.686919
HF Energy	-168.976341
Nuclear repulsion energy	70.909767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3866	3726
2	A'	3542	3414
3	A'	3087	2975
4	A'	1749	1685
5	A'	1416	1365
6	A'	1340	1291
7	A'	1201	1158
8	A'	1065	1026
9	A'	612	590
10	A"	1035	998
11	A"	836	805
12	A"	397	383

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.003	-0.530
N3	1.197	-0.022
H4	-0.328	1.415
H5	-1.844	-0.067
H6	1.821	0.778

	C1	O2	N3	H4	H5	H6
C1		1.3525	1.2617	1.0881	1.8968	1.8642
O2	1.3525		2.2580	2.0582	0.9596	3.1119
N3	1.2617	2.2580		2.0953	3.0412	1.0141
H4	1.0881	2.0582	2.0953		2.1196	2.2416
H5	1.8968	0.9596	3.0412	2.1196		3.7608
H6	1.8642	3.1119	1.0141	2.2416	3.7608

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.065	C1	N3	H6	109.521
O2	C1	N3	119.437	O2	C1	H4	114.547
N3	C1	H4	126.015

	hartrees
Energy at 0K	-169.691162
Energy at 298.15K	-169.695313
HF Energy	-168.985415
Nuclear repulsion energy	71.227029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3767	3630
2	A'	3545	3416
3	A'	3154	3039
4	A'	1724	1661
5	A'	1399	1348
6	A'	1382	1332
7	A'	1196	1153
8	A'	1074	1035
9	A'	585	564
10	A"	1051	1013
11	A"	835	805
12	A"	614	591

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.112	-0.338
N3	1.157	-0.093
H4	-0.254	1.471
H5	-0.816	-1.258
H6	1.865	0.633

	C1	O2	N3	H4	H5	H6
C1		1.3444	1.2651	1.0836	1.8640	1.8772
O2	1.3444		2.2826	2.0020	0.9667	3.1312
N3	1.2651	2.2826		2.1067	2.2920	1.0137
H4	1.0836	2.0020	2.1067		2.7865	2.2785
H5	1.8640	0.9667	2.2920	2.7865		3.2810
H6	1.8772	3.1312	1.0137	2.2785	3.2810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.376	C1	N3	H6	110.449
O2	C1	N3	122.002	O2	C1	H4	110.635
N3	C1	H4	127.364

	hartrees
Energy at 0K	-169.685807
Energy at 298.15K	-169.689889
HF Energy	-168.979093
Nuclear repulsion energy	70.828467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3803	3665
2	A'	3464	3338
3	A'	3205	3088
4	A'	1721	1659
5	A'	1413	1362
6	A'	1363	1313
7	A'	1135	1093
8	A'	1086	1046
9	A'	590	569
10	A"	1072	1033
11	A"	850	819
12	A"	503	485

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.100	-0.352
N3	1.223	0.121
H4	-0.296	1.481
H5	-0.822	-1.275
H6	1.357	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3567	1.2643	1.0803	1.9032	1.9010
O2	1.3567		2.3707	2.0015	0.9637	2.5150
N3	1.2643	2.3707		2.0386	2.4757	1.0196
H4	1.0803	2.0015	2.0386		2.8053	2.8898
H5	1.9032	0.9637	2.4757	2.8053		2.2123
H6	1.9010	2.5150	1.0196	2.8898	2.2123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.034	C1	N3	H6	112.242
O2	C1	N3	129.483	O2	C1	H4	109.918
N3	C1	H4	120.599